Navigation

HEAS Data Platform · Materials Science Database

PmTm2Ga3

Alexandria ALEX

Alex-ID: agm003418802 · Space group: C2/m (#12)

Basic Information

Formula
PmTm2Ga3
Alex-ID
agm003418802
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.10
ų
Cell a
6.2789
Å
Cell b
6.3083
Å
Cell c
8.9928
Å
α angle
83.21
°
β angle
76.25
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTm2Ga3
Pm
2.00 · 16.7%
Tm
4.00 · 33.3%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2174
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-50.4287
eV
Raw total energy
-50.4287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
7.1758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_696_spg15

Decomposition

PmTmGa2 TmGa

Computed at

2022-02-13 04:36:41.696858

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003418802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003418802
data_agm003418802
_cell_length_a     6.27892
_cell_length_b     6.30826
_cell_length_c     8.99284
_cell_angle_alpha  83.20860
_cell_angle_beta   76.25419
_cell_angle_gamma  60.15373
_cell_volume       300.10431
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pm1 Pm 0.66603 0.66794 0.00000 1.00000
  Pm2 Pm 0.33397 0.33206 1.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.17187 0.65626 0.50000 1.00000
  Tm4 Tm 0.82813 0.34374 0.50000 1.00000
  Ga1 Ga 0.40459 0.67950 0.74552 1.00000
  Ga2 Ga 0.23380 1.00000 0.25719 1.00000
  Ga3 Ga 0.59541 0.32050 0.25448 1.00000
  Ga4 Ga 0.91591 0.67950 0.25448 1.00000
  Ga5 Ga 0.08409 0.32050 0.74552 1.00000
  Ga6 Ga 0.76620 0.00000 0.74281 1.00000
Get direct link